4-甲氧基-3-硝基苯甲酸甲酯 | 40757-20-8

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲氧基-3-硝基苯甲酸甲酯
• 英文名称: methyl 4-methoxy-3-nitrobenzoate
• 英文别名: 4-methoxy-3-nitro-benzoic acid methyl ester；4-Methoxy-3-nitro-benzoesaeure-methylester；3-Nitro-anissaeure-methylester；methyl (4-methoxy-3-nitro)benzoate；methyl 3-nitro-4-methoxybenzoate；3-Nitro-4-methoxy-benzoesaeure-methylester
• CAS: 40757-20-8
• 化学式: C₉H₉NO₅
• mdl: MFCD00024213
• 分子量: 211.174
• InChiKey: ZUZYMTBOKNSYEB-UHFFFAOYSA-N

物化性质

• 熔点：
  108-110
• 沸点：
  350.7±22.0 °C(Predicted)
• 密度：
  1.294±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25
• 海关编码：
  2918990090
• 危险性防范说明：
  P273
• 危险性描述：
  H302,H412
• 储存条件：
  密封、阴凉、干燥处保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 4-methoxy-3-nitrobenzoate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 4-methoxy-3-nitrobenzoate
CAS number: 40757-20-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H9NO5
Molecular weight: 211.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-甲氧基-3-硝基苯甲酸甲酯 在 乙醇 、 aluminium amalgam 、 水 作用下， 生成 3-氨基-4-甲氧基苯甲酸甲酯
  参考文献：
  名称：

  Incremental Cost Analysis of Ambulatory Clinic and Home-Based Intravenous Therapy for Patients with Multiple Myeloma

  摘要：

  背景：在加拿大安大略省汉密尔顿地区癌症中心接受帕米膦酸钠静脉注射的多发性骨髓瘤和其他形式癌症患者面临两种治疗选择：他们可以在诊所使用传统的静脉注射疗法（如静脉注射袋和静脉注射杆）完成整个治疗；或者他们可以在诊所开始治疗，然后回家使用便携式一次性静脉注射治疗设备完成治疗。目的：对这两种治疗方案进行成本分析。视角：社会。方法和患者：从门诊记录中收集了1997年11月1日至1998年10月31日期间在汉密尔顿地区癌症中心接受帕米膦酸钠治疗的所有多发性骨髓瘤患者的数据。由于几乎所有这些多发性骨髓瘤患者都是在家中完成静脉注射治疗的，因此与门诊治疗的比较是基于推导出的成本估算。费用数据尽可能从汉密尔顿地区癌症中心的记录中获取。此外还进行了一项敏感性分析。分析结果在研究期间的基础方案中，48 名在诊所开始输液但在家中完成输液的患者（299 个周期）的输液设备和培训增量成本为 15.50 加元/周期（299 个周期 4636 加元）。如果这 48 名病人在诊所完成整个输液过程，则超时治疗、停车、诊所管理费用和工作或休闲时间损失的增量成本为 68.49 加元/周期（299 个周期为 20 477 加元）。因此，将治疗从诊所转移到家庭可为社会节省净成本 52.98 加元/周期（299 个周期为 15 841 加元）。

  DOI：

  10.2165/00019053-200119080-00006
• 作为产物：
  描述：

  4-甲氧基-3-硝基苯甲酸 生成 4-甲氧基-3-硝基苯甲酸甲酯
  参考文献：
  名称：

  Pollak; Feldscharek, Monatshefte fur Chemie, 1908, vol. 29, p. 151

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-氯-3-硝基苯甲酸甲酯 、 sodium methylate 在 4-甲氧基-3-硝基苯甲酸甲酯 作用下， 以 甲醇 为溶剂， 以to produce the methyl 3-nitro-4-methoxybenzoate (COMPOUND XIV) which的产率得到4-甲氧基-3-硝基苯甲酸甲酯
  参考文献：
  名称：

  Synthetic triple helix-forming compound precursors

  摘要：

  本发明揭示了一种新型单体组成物，它们是取代喹啉或喹唑啉基结构，能够与双链Watson-Crick DNA分子中的链间嘌呤-嘧啶碱基对特异性氢键配对。此外，本发明的新型单体化合物能够按特定顺序组装成寡聚体，通过三重螺旋结构与序列特异性地结合双链DNA。

  公开号：

  US05844110A1

文献信息

• [EN] 4-METHOXYACRIDINE-1-CARBOXAMIDE DERIVATIVES AND THE PHENAZINE AND OXANTHRENE ANALOGS AS PDE4-INHIBITORS FOR THE TREATMENT OF ASTHMA AND CHRONIC PULMONARY DISEASE (COPD)<br/>[FR] DERIVES DE 4-METHOXYACRIDINE-1-CARBOXAMIDE ET LES ANALOGUES PHENAZINE ET OXANTHRENE UTILISES COMME INHIBITEURS PDE4 POUR LE TRAITEMENT DE L'ASTHME ET LA MALADIE PULMONAIRE CHRONIQUE (COPD)
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2006040650A1

  公开（公告）日：2006-04-20

  The present invention relates to new Phosphodiesterase type 4 (PDE4) inhibitors of the formula (1) for treatment of asthma: Ar is a substituted or unsubstituted aryl, substituted or unsubstituted arylalkyl, substituted or unsubstituted heterocyclic ring or substituted or unsubstituted heteroaryl ring; each occurrence of L is O, S or NR3; X and A are independently -CRaRb -, -CRa-, -C(=B)-, O, S(O)m, N or NR3; each occurrence of m is 0, 1, or 2; n is 0-4; p is 0-2; Y is -C(=B)C(=D)NR4 or -C(=B)NR4 B is O, S or NRa; D is O, S or NRa; The other substituents are defined in the claims.

  本发明涉及用于治疗哮喘的新磷酸二酯酶4型（PDE4）抑制剂的化学式（1）：Ar是取代或未取代的芳基，取代或未取代的芳基烷基，取代或未取代的杂环环或取代或未取代的杂芳环；每次出现的L是O、S或NR3；X和A独立地是-CRaRb-，-CRa-，-C(=B)-，O，S(O)m，N或NR3；每次出现的m是0、1或2；n为0-4；p为0-2；Y是-C(=B)C(=D)NR4或-C(=B)NR4；B是O、S或NRa；D是O、S或NRa；其他取代基在权利要求中定义。
• Metal-Free Deoxygenation and Reductive Disilylation of Nitroarenes by Organosilicon Reducing Reagents
  作者：Argha Bhattacharjee、Hiromu Hosoya、Hideaki Ikeda、Kohei Nishi、Hayato Tsurugi、Kazushi Mashima

  DOI：10.1002/chem.201801972

  日期：2018.8.6

  A metal‐free deoxygenation and reductive disilylation of nitroarenes was achieved using N,N′‐bis(trimethylsilyl)‐4,4′‐bipyridinylidene (1) under mild and neutral reaction conditions, and a broad functional group tolerance was possible in this reaction. Mono‐deoxygenation, giving a synthetically valuable N,O‐bis(trimethylsilyl)phenylhydroxylamine (7 a) as a readily available and safe phenylnitrene source

  使用N，N'-双（三甲基甲硅烷基）-4,4'-联吡啶亚烷基（1）在温和和中性的反应条件下实现了硝基芳烃的无金属脱氧和还原二甲硅烷基化反应，并且该反应可能具有广泛的官能团耐受性。单脱氧可得到合成上有价值的N，O-双（三甲基甲硅烷基）苯羟胺（7 a），是一种容易获得且安全的硝基苯来源的苯基亚硝酸，双脱氧可得到N，N-双（三甲基硅烷基）苯胺8。改变1的量很容易控制反应温度以及加入二苯并噻吩（DBTP）。2-芳基硝基苯与1的反应通过N，O-双（三甲基甲硅烷基）苯基羟胺7的热解衍生的原位生成的亚苯基硝基苯胺生成相应的咔唑14，随后将其插入分子内CH。此外，分子内的N-N偶联反应将2,2'-二硝基联苯衍生物还原1，得到相应的苯并[ c ]喹啉。
• A novel type of N-formylation and related reactions of amines via cyanides and esters as formylating agents
  作者：Kai Bao、Weige Zhang、Xiujuan Bu、Zhichun Song、Liang Zhang、Maosheng Cheng

  DOI：10.1039/b810086a

  日期：——

  A novel N-formylation and related reactions proceed from cyanides promoted by esters.

  酯促进的氰化物引发了新的N-甲酰化反应和相关的反应。
• Process for the preparation of aromatic methyl methoxycarboxylates
  申请人：Cassella AG

  公开号：US05424479A1

  公开（公告）日：1995-06-13

  The invention relates to a preparation process for aromatic methyl methoxycarboxylates by reaction of aromatic hydroxycarboxylic acids in the form of a mixture with the methoxycarboxylic acids with dimethyl sulphate in water.

  该发明涉及一种芳香羟基羧酸与甲氧基羧酸在水中与硫酸二甲酯反应形成芳香甲氧羧酸酯的制备过程。
• Amidine derivatives which are inhibitors of nitric oxide synthase
  申请人：——

  公开号：US20020137750A1

  公开（公告）日：2002-09-26

  There are provided novel compounds of formula (I) 1 wherein R 1 , R 2 , X, Y and Z are as defined in the Specification and optical isomers, racemates and tautomers thereof and pharmaceutically acceptable salts thereof; tocether with processes for their preparation, compositions containing them and their use in therapy. The compounds are inhibitors of the enzyme nitric oxide synthase.

  提供了式(I)1的新化合物，其中R1、R2、X、Y和Z如规范中定义，并其光学异构体、消旋体和互变异构体以及其药学上可接受的盐；以及它们的制备过程、含有它们的组合物以及它们在治疗中的应用。这些化合物是一氧化氮合酶的抑制剂。